8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene

C50H42B2N2 — CID 165377774

About 8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene

8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene (PubChem CID 165377774) has the molecular formula C50H42B2N2 and a molecular weight of 692.52 g/mol. Its IUPAC name is 8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene.

Molecular Properties

• Compound Name: 8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
• PubChem CID: 165377774
• Molecular Formula: C50H42B2N2
• Molecular Weight: 692.52 g/mol
• Exact Mass: 692.35
• IUPAC Name: 8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5ccccc5-c5cc(C(C)(C)C)cc2c53)N(c2ccccc2)c2cccc3c2B4c2ccccc2-3)cc1
• InChI: InChI=1S/C50H42B2N2/c1-49(2,3)31-23-25-34(26-24-31)54-45-30-41-44(29-42(45)52-40-21-13-11-18-36(40)38-27-32(50(4,5)6)28-46(54)48(38)52)53(33-15-8-7-9-16-33)43-22-14-19-37-35-17-10-12-20-39(35)51(41)47(37)43/h7-30H,1-6H3
• InChIKey: VDEPHUQRHNTKDG-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.52
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene?

The IUPAC name of 8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene (CID 165377774) is 8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene.

What is the SMILES notation for 8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene?

The canonical SMILES for 8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5ccccc5-c5cc(C(C)(C)C)cc2c53)N(c2ccccc2)c2cccc3c2B4c2ccccc2-3)cc1.

What is the InChIKey of 8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene?

The InChIKey is VDEPHUQRHNTKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42B2N2/c1-49(2,3)31-23-25-34(26-24-31)54-45-30-41-44(29-42(45)52-40-21-13-11-18-36(40)38-27-32(50(4,5)6)28-46(54)48(38)52)53(33-15-8-7-9-16-33)43-22-14-19-37-35-17-10-12-20-39(35)51(41)47(37)43/h7-30H,1-6H3.

What are the key properties of 8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene?

8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene has a molecular weight of 692.52 g/mol, XLogP of 8.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene is sourced from PubChem (CID 165377774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).